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US10576064, Example I-214

E3L018029
Internal ID: BDB018029
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018029/BDB018029.sdf
Basic Properties
Compound ID
E3L018029
Internal ID
BDB018029
Molecular formula
C36H30Cl2FN3O5
Molecular weight
674.556000
Exact mass
673.154655
XLogP
6.7036
TPSA
99.1800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
47 / 7
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
VJWXXSSEHVXWTP-GHFJTSGJSA-N
SMILES
COc1cccc(CN2[C@H]3CCN(Cc4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM432000 (preferred) US10576064, Example I-214 (source_name) BDBM432000 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM432000 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432000 Open - 10.7270/Q2NC63KF
PubChem CID118636529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CN2[C@H]3CCN(Cc4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018029/BDB018029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018029/BDB018029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018029/BDB018029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018029/BDB018029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018029/BDB018029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432000 IC50 34 nM High DOI: 10.7270/Q2NC63KF 1